5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile

C15H20FN3 — CID 63304215

IUPAC5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(F)cc1C#N)C1CCNC1
InChIInChI=1S/C15H20FN3/c1-2-7-19(15-5-6-18-10-15)11-12-3-4-14(16)8-13(12)9-17/h3-4,8,15,18H,2,5-7,10-11H2,1H3
InChIKeyGDWMZVAEJLSFHD-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.27
Rot. Bonds5

About 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile

5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile (PubChem CID 63304215) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile
PubChem CID63304215
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(F)cc1C#N)C1CCNC1
InChIInChI=1S/C15H20FN3/c1-2-7-19(15-5-6-18-10-15)11-12-3-4-14(16)8-13(12)9-17/h3-4,8,15,18H,2,5-7,10-11H2,1H3
InChIKeyGDWMZVAEJLSFHD-UHFFFAOYSA-N
XLogP2.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[ethyl(pyrrolidin-3-yl)amino]methyl]-5-fluorobenzonitrile
CID 63300323
N-[(2,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921538
N-[(4-chloro-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 114851223
N-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63637857
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806488
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63636123
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119932804
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
CID 69067470
N-[(2,5-difluorophenyl)methyl]-N-propylazetidin-3-amine
CID 66182006
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119933025
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63300164

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile (CID 63304215) is 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile is CCCN(Cc1ccc(F)cc1C#N)C1CCNC1.
What is the InChIKey of 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is GDWMZVAEJLSFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-2-7-19(15-5-6-18-10-15)11-12-3-4-14(16)8-13(12)9-17/h3-4,8,15,18H,2,5-7,10-11H2,1H3.
What are the key properties of 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile?
5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 63304215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).